(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid

C17H15FINO4S — CID 174821526

IUPAC(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@](c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H15FINO4S/c18-13-3-7-15(8-4-13)25(23,24)17(9-10-20(11-17)16(21)22)12-1-5-14(19)6-2-12/h1-8H,9-11H2,(H,21,22)/t17-/m1/s1
InChIKeySHOYYUPVFKTXEU-QGZVFWFLSA-N
MW475.28 g/mol
LogP3.48
Rot. Bonds3

About (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid

(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid (PubChem CID 174821526) has the molecular formula C17H15FINO4S and a molecular weight of 475.28 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid
PubChem CID174821526
Molecular FormulaC17H15FINO4S
Molecular Weight475.28 g/mol
Exact Mass474.98
IUPAC Name(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@](c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C17H15FINO4S/c18-13-3-7-15(8-4-13)25(23,24)17(9-10-20(11-17)16(21)22)12-1-5-14(19)6-2-12/h1-8H,9-11H2,(H,21,22)/t17-/m1/s1
InChIKeySHOYYUPVFKTXEU-QGZVFWFLSA-N
XLogP3.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

phenyl (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylate
CID 174821524
(1-aminocyclopentyl)-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]methanone
CID 118217589
4-[(3R)-3-[3-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 118208170
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 118217574
benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 123454368
[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-(4-hydroxyoxan-4-yl)methanone
CID 118217599
1-[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 123424842
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
CID 123176059
benzyl (3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(2,2,2-trifluoro-1-hydroxy-1-phenylethyl)phenyl]pyrrolidine-1-carboxylate
CID 118209295
1-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 123180922
N-(2-acetamidoethyl)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 123803073
[4-[3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]-1,1-dioxothian-4-yl]carbamic acid
CID 118208007

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid (CID 174821526) is (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@](c2ccc(I)cc2)(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid?
The InChIKey is SHOYYUPVFKTXEU-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H15FINO4S/c18-13-3-7-15(8-4-13)25(23,24)17(9-10-20(11-17)16(21)22)12-1-5-14(19)6-2-12/h1-8H,9-11H2,(H,21,22)/t17-/m1/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid?
(3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid has a molecular weight of 475.28 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)sulfonyl-3-(4-iodophenyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174821526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).